Sn2SeS3
Alexandria ALEXAlex-ID: agm005697719 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2203_spg166
SnSe2 SnS2
2023-08-25 04:22:32.020102
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697719).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm005697719
data_agm005697719
_cell_length_a 7.47702
_cell_length_b 7.47702
_cell_length_c 8.05161
_cell_angle_alpha 62.33396
_cell_angle_beta 62.33396
_cell_angle_gamma 59.99998
_cell_volume 329.06103
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.50000 0.00000 0.00000 1.00000
Sn3 Sn 0.50000 0.50000 0.00000 1.00000
Sn4 Sn 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.25264 0.25264 0.24209 1.00000
Se2 Se 0.74736 0.74736 0.75791 1.00000
S1 S 0.23877 0.73766 0.78480 1.00000
S2 S 0.73766 0.23877 0.78480 1.00000
S3 S 0.23877 0.23877 0.78480 1.00000
S4 S 0.26234 0.76123 0.21520 1.00000
S5 S 0.76123 0.26234 0.21520 1.00000
S6 S 0.76123 0.76123 0.21520 1.00000
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